Molecule FYI-1005530

A

Molecule Summary:

ID: FYI-1005530
Names:
InChIKey: ZZCMAWFUFGTBAJ-BSLVMLCOSA-N
SMILES: C[C@H]5[C@H](NC(=O)/C(=N\\OC(C)(C)C(=O)NCc3cn(Cc1cc(=O)oc2cc(O)c(O)cc12)nn3)c4csc(N)n4)C(=O)N5S(=O)(=O)O

Received at FYIcenter.com on: 2023-11-02

Molecule ID: FYI-1005530 Edit

Molecule Structure InChIKey: ZZCMAWFUFGTBAJ-BSLVMLCOSA-N

Molecule Structure SMILES String: C[C@H]5[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)NCc3cn(Cc1cc(=O)oc2cc(O)c(O)cc12)nn3)c4csc(N)n4)C(=O)N5S(=O)(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005530
FYIcenter.com

 48 52  0  0  1  0  0  0  0  0999 V2000
   15.3481   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7482   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7380   12.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7380   14.1530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3380   14.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7380   15.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1380   14.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7280   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7380   10.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7380    9.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5256    8.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5256    7.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7380    6.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0170    7.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9538    6.1021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.2538    4.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8232    3.6107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8844    5.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3131    6.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1007    7.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    6.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1883    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    7.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    6.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509    7.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    6.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    7.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    6.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    5.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    4.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311    2.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5228    4.8897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922    5.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    8.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5883    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3131    9.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1280   11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 18 13  1  0  0  0  0
 19 12  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 35 30  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  2  0  0  0  0
 41 34  1  0  0  0  0
 42 32  2  0  0  0  0
 43 28  1  0  0  0  0
 44 43  2  0  0  0  0
 44 26  1  0  0  0  0
 45 23  2  0  0  0  0
 46 21  1  0  0  0  0
 47 11  2  0  0  0  0
 48  8  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005530-3D
FYIcenter.com

 75 79  0  0  1  0  0  0  0  0999 V2000
    6.1756   -0.5896    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647   -1.5883    0.8040 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6987   -0.9790    1.2260 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0463   -1.6604    2.3905 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.0176    3.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.1399    2.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -1.8333    4.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -3.0956    4.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -3.6575    2.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -5.0597    2.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -5.8690    3.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -5.2457    2.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -5.4660    1.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -5.7614    1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -5.3272    0.3330 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -5.6592   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -7.0544   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -7.6364   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -8.9080   -1.7864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -9.9248   -2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917  -10.8657   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243  -12.0214   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579  -13.0285    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167  -14.0678    0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429  -12.7527    0.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213  -11.5213    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139  -11.3091    1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627  -10.0863    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5939   -9.7666    2.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579   -9.1255    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716   -7.9063    0.9221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066   -9.3669   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892  -10.5684   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -9.1170   -1.9883 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -7.9858   -1.7107 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -1.1652    5.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -1.5421    6.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -0.4774    7.5858 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    0.3919    7.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    1.4751    7.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -0.0534    5.9639 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -1.4477   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -1.4364   -0.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4492   -2.0586   -0.4494 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633   -3.3915   -1.3505 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -3.7890   -2.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -3.1927   -2.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799   -4.5212   -0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149   -0.1378    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464    0.2199   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0370   -1.0783    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3996   -2.4147    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155    0.1113    1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -2.6666    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903   -5.5804    4.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -5.7065    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380   -6.9429    3.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -4.9677    3.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -6.2845    2.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -4.5989    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -5.0712    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -5.5420   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -4.9607   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910   -7.2460   -1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001  -10.4783   -3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170   -9.4195   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831  -12.2894   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362  -12.0848    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6660  -10.5096    3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569   -7.9433    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -8.5832   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -2.3531    6.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809    1.9353    8.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565    2.0939    7.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907   -5.1097   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2 44  1  0  0  0  0
  2  1  1  0  0  0  0
  2 52  1  1  0  0  0
  3 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3 53  1  1  0  0  0
  4  5  1  0  0  0  0
  4 54  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 61  1  0  0  0  0
 16 17  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 64  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 67  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  2  0  0  0  0
 27 28  2  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 70  1  0  0  0  0
 32 33  1  0  0  0  0
 32 71  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 72  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 73  1  0  0  0  0
 40 74  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 48 75  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 1279👍, 0💬